CID 135402745

Thio-dabo 3cc

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CCC(C1=CC=CC=C1)C2=CC(=O)NC(=N2)SC3CCCC3
InChI
InChI=1S/C18H22N2OS/c1-2-15(13-8-4-3-5-9-13)16-12-17(21)20-18(19-16)22-14-10-6-7-11-14/h3-5,8-9,12,14-15H,2,6-7,10-11H2,1H3,(H,19,20,21)
InChIKey
PLHYYYWOVPEETM-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.1453 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.152576 173.8
[M+Na]+ 337.134518 180.0
[M-H]- 313.138024 179.3
[M+NH4]+ 332.179123 187.1
[M+K]+ 353.108458 173.7
[M+H-H2O]+ 297.142560 165.1
[M+HCOO]- 359.143501 186.7
[M+CH3COO]- 373.159151 183.4
[M+Na-2H]- 335.119966 171.7
[M]+ 314.14475142 172.3
[M]- 314.14584858 172.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.